(2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid

C80H141N7O22 — CID 161153997

IUPAC(2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid
SMILESCC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCCC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)CC(=O)[C@@H](C)CCCCNC(=O)[C@@H](N)CCCCCC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C80H141N7O22/c1-61(33-29-31-47-85-77(100)68(81)38-24-19-22-36-66(90)59-108-55-53-106-51-49-83-72(93)45-43-64(79(102)103)57-65(89)35-21-15-11-7-3-5-9-13-17-27-41-75(96)97)71(92)58-63(62(2)88)34-30-32-48-86-78(101)69(82)39-25-20-23-37-67(91)60-109-56-54-107-52-50-84-73(94)46-44-70(80(104)105)87-74(95)40-26-16-12-8-4-6-10-14-18-28-42-76(98)99/h61,63-64,68-70H,3-60,81-82H2,1-2H3,(H,83,93)(H,84,94)(H,85,100)(H,86,101)(H,87,95)(H,96,97)(H,98,99)(H,102,103)(H,104,105)/t61-,63+,64?,68-,69-,70?/m0/s1
InChIKeyJIQWCUXQCXLJEJ-QNXOSLSSSA-N
MW1553.03 g/mol
LogP9.67
Rot. Bonds81

About (2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid

(2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid (PubChem CID 161153997) has the molecular formula C80H141N7O22 and a molecular weight of 1553.03 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid.

Molecular Properties

Compound Name(2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid
PubChem CID161153997
Molecular FormulaC80H141N7O22
Molecular Weight1553.03 g/mol
Exact Mass1552.01
IUPAC Name(2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid
SMILESCC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCCC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)CC(=O)[C@@H](C)CCCCNC(=O)[C@@H](N)CCCCCC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C80H141N7O22/c1-61(33-29-31-47-85-77(100)68(81)38-24-19-22-36-66(90)59-108-55-53-106-51-49-83-72(93)45-43-64(79(102)103)57-65(89)35-21-15-11-7-3-5-9-13-17-27-41-75(96)97)71(92)58-63(62(2)88)34-30-32-48-86-78(101)69(82)39-25-20-23-37-67(91)60-109-56-54-107-52-50-84-73(94)46-44-70(80(104)105)87-74(95)40-26-16-12-8-4-6-10-14-18-28-42-76(98)99/h61,63-64,68-70H,3-60,81-82H2,1-2H3,(H,83,93)(H,84,94)(H,85,100)(H,86,101)(H,87,95)(H,96,97)(H,98,99)(H,102,103)(H,104,105)/t61-,63+,64?,68-,69-,70?/m0/s1
InChIKeyJIQWCUXQCXLJEJ-QNXOSLSSSA-N
XLogP9.67
TPSA469.01 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds81
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001553.03
LogP ≤ 59.67
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[5-[5-[[2-[2-[5-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid;molecular hydrogen
CID 158917824
(2R)-2-[3-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid
CID 162098602
14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen
CID 159699402
(2R,7S)-2-[3-[[(5S)-6-[[(5R)-5-acetyl-7-oxooctyl]amino]-5-amino-6-oxohexyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid
CID 160685418
(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[6-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]hexanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-9-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]-4-oxononanoic acid
CID 159110742
18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 148761724
14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid
CID 159699404
18-[[(1S)-1-carboxy-4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 147970175
18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;methane
CID 160854702
(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 148653470
12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid
CID 158698338
(2R,7S)-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-hydroxy-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
CID 147961054

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid?
The IUPAC name of (2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid (CID 161153997) is (2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid.
What is the SMILES notation for (2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid?
The canonical SMILES for (2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid is CC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCCC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)CC(=O)[C@@H](C)CCCCNC(=O)[C@@H](N)CCCCCC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid?
The InChIKey is JIQWCUXQCXLJEJ-QNXOSLSSSA-N. The full InChI is InChI=1S/C80H141N7O22/c1-61(33-29-31-47-85-77(100)68(81)38-24-19-22-36-66(90)59-108-55-53-106-51-49-83-72(93)45-43-64(79(102)103)57-65(89)35-21-15-11-7-3-5-9-13-17-27-41-75(96)97)71(92)58-63(62(2)88)34-30-32-48-86-78(101)69(82)39-25-20-23-37-67(91)60-109-56-54-107-52-50-84-73(94)46-44-70(80(104)105)87-74(95)40-26-16-12-8-4-6-10-14-18-28-42-76(98)99/h61,63-64,68-70H,3-60,81-82H2,1-2H3,(H,83,93)(H,84,94)(H,85,100)(H,86,101)(H,87,95)(H,96,97)(H,98,99)(H,102,103)(H,104,105)/t61-,63+,64?,68-,69-,70?/m0/s1.
What are the key properties of (2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid?
(2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid has a molecular weight of 1553.03 g/mol, XLogP of 9.67, 81 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid is sourced from PubChem (CID 161153997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).